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--- i._the_geometry_and_the_files [2011/02/18 13:13]
+++ i._the_geometry_and_the_files [2011/02/18 13:13] (current)
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+ \\
+==== The geometry ====
+First of all we need the “*.bas” file of the tip and sample geometry
+(separately). We can use the Jmol to view the “*.xyz” file. Tip should have tip
+apex at 0.0 0.0 xy position.
+We have even to prepare the “Fdata” of given properties of elements of tip
+and sample we will use.
+For followings we should run the fireball to relax these structures. If you
+are using new FIREBALL input format, set up followings at the “fireball.in” file:
+__&OPTION__ part
+‐ basisfile = <filename> \\
+‐ lvsfile = <filename> \\
+‐ kptpreference = <filename> \\
+‐ nstepf = 1 \\
+Than you have the “CHARGES” of both the systems tip and sample
+ \\
+==== The files we need ====
+We need several files before we can simulate the STM scanning for both
+tip and sample. For sample it is “Atomo_i” with Hamiltonian of the surface and "struc.inp files" with the structure informatioon, hopping file
+“tip_sample_i_j.inp” (“interaction_i_j.dat”), “tip_e_str.inp” and “tip_g_str.inp” with
+the densities and geometry of the tip respectively.

Nanosurf Lab